5-ethynyl-1-methylpyridin-2-one

C8H7NO — CID 118004020

IUPAC5-ethynyl-1-methylpyridin-2-one
SMILESC#Cc1ccc(=O)n(C)c1
InChIInChI=1S/C8H7NO/c1-3-7-4-5-8(10)9(2)6-7/h1,4-6H,2H3
InChIKeyZOVMLANFQLKPSQ-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.37
Rot. Bonds

About 5-ethynyl-1-methylpyridin-2-one

5-ethynyl-1-methylpyridin-2-one (PubChem CID 118004020) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 5-ethynyl-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-ethynyl-1-methylpyridin-2-one
PubChem CID118004020
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name5-ethynyl-1-methylpyridin-2-one
SMILESC#Cc1ccc(=O)n(C)c1
InChIInChI=1S/C8H7NO/c1-3-7-4-5-8(10)9(2)6-7/h1,4-6H,2H3
InChIKeyZOVMLANFQLKPSQ-UHFFFAOYSA-N
XLogP0.37
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-methylpyridin-2-one?
The IUPAC name of 5-ethynyl-1-methylpyridin-2-one (CID 118004020) is 5-ethynyl-1-methylpyridin-2-one.
What is the SMILES notation for 5-ethynyl-1-methylpyridin-2-one?
The canonical SMILES for 5-ethynyl-1-methylpyridin-2-one is C#Cc1ccc(=O)n(C)c1.
What is the InChIKey of 5-ethynyl-1-methylpyridin-2-one?
The InChIKey is ZOVMLANFQLKPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-3-7-4-5-8(10)9(2)6-7/h1,4-6H,2H3.
What are the key properties of 5-ethynyl-1-methylpyridin-2-one?
5-ethynyl-1-methylpyridin-2-one has a molecular weight of 133.15 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-methylpyridin-2-one is sourced from PubChem (CID 118004020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).